Ceramics-Silikáty 42 (4) 159-163 (1998) 

MODELLING OF THE BRUCITE SHEET IN LIZARDITE 

E. Scholtzová, D. Tunega, L. Turi Nagy

The effect of different terminations of cluster models was shown on the quantum-chemically calculated atomic charges, bonding population analysis and harmonic vibrational frequency of the inner OH group. As the basic model was proposed 32 atomic cluster of the brucite sheet in lizardite layer. The calculations were performed using Hartree-Fock method and 3-21G atomic basis set (HF/3-21G).

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